[Pw_forum] davico error #15

Narendranath Ghosh ghosh.naren13 at gmail.com
Wed Jul 6 23:41:52 CEST 2016

Dear Sir,

              After successfully optimize a system (CNT+Fullerene) with 424
no of carbon atoms, I am trying to get a 2 pico-second  trajectory  using
Andersen thermostat  with   “HPC USC server”

But unfortunately all the jobs terminates with an error

“davico error #15”

Next I am trying to do this in 10 steps with 200fs run for each step. In
this circumstances what will be my input geometry for the nest steps.

Could I use the geometry of the last step to the input for the 2nd run and
so on?

I also not able to find the equilibrium condition in Andersen thermostat.

Please suggest any idea

*Narendra Nath Ghosh*

*Research Associate*

*University of Gour Banga*


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